1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene

C21H12F8O — CID 129159440

IUPAC1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(CF)c(F)c3)c(F)c2)c(F)c1F
InChIInChI=1S/C21H12F8O/c1-10-2-5-15(20(27)19(10)26)21(28,29)30-12-3-4-13(18(25)8-12)11-6-16(23)14(9-22)17(24)7-11/h2-8H,9H2,1H3
InChIKeyMYTWHZYKANPIJV-UHFFFAOYSA-N
MW432.31 g/mol
LogP6.96
Rot. Bonds5

About 1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene

1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene (PubChem CID 129159440) has the molecular formula C21H12F8O and a molecular weight of 432.31 g/mol. Its IUPAC name is 1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene
PubChem CID129159440
Molecular FormulaC21H12F8O
Molecular Weight432.31 g/mol
Exact Mass432.08
IUPAC Name1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(CF)c(F)c3)c(F)c2)c(F)c1F
InChIInChI=1S/C21H12F8O/c1-10-2-5-15(20(27)19(10)26)21(28,29)30-12-3-4-13(18(25)8-12)11-6-16(23)14(9-22)17(24)7-11/h2-8H,9H2,1H3
InChIKeyMYTWHZYKANPIJV-UHFFFAOYSA-N
XLogP6.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.31
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene
CID 129159452
1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene
CID 129159536
2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene
CID 129159287
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene
CID 118604500
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene
CID 118592657
2-[[3,4-difluoro-5-(fluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 134479170
1,3-difluoro-2-(fluoromethyl)-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 59557505
3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 118900691
5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59327968
2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene
CID 118592783
1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 129159429
2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-methyl-1,3-dioxane
CID 129159527

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene (CID 129159440) is 1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene is Cc1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(CF)c(F)c3)c(F)c2)c(F)c1F.
What is the InChIKey of 1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is MYTWHZYKANPIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F8O/c1-10-2-5-15(20(27)19(10)26)21(28,29)30-12-3-4-13(18(25)8-12)11-6-16(23)14(9-22)17(24)7-11/h2-8H,9H2,1H3.
What are the key properties of 1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene?
1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 432.31 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 129159440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).